1-(4,4-dimethylpentan-2-yl)-3-propan-2-yl-1,2,4-triazole;ethane

C14H29N3 — CID 163239130

IUPAC1-(4,4-dimethylpentan-2-yl)-3-propan-2-yl-1,2,4-triazole;ethane
SMILESCC.CC(C)c1ncn(C(C)CC(C)(C)C)n1
InChIInChI=1S/C12H23N3.C2H6/c1-9(2)11-13-8-15(14-11)10(3)7-12(4,5)6;1-2/h8-10H,7H2,1-6H3;1-2H3
InChIKeyWPMCDZJQTLBZQK-UHFFFAOYSA-N
MW239.41 g/mol
LogP4.42
Rot. Bonds3

About 1-(4,4-dimethylpentan-2-yl)-3-propan-2-yl-1,2,4-triazole;ethane

1-(4,4-dimethylpentan-2-yl)-3-propan-2-yl-1,2,4-triazole;ethane (PubChem CID 163239130) has the molecular formula C14H29N3 and a molecular weight of 239.41 g/mol. Its IUPAC name is 1-(4,4-dimethylpentan-2-yl)-3-propan-2-yl-1,2,4-triazole;ethane.

Molecular Properties

Compound Name1-(4,4-dimethylpentan-2-yl)-3-propan-2-yl-1,2,4-triazole;ethane
PubChem CID163239130
Molecular FormulaC14H29N3
Molecular Weight239.41 g/mol
Exact Mass239.24
IUPAC Name1-(4,4-dimethylpentan-2-yl)-3-propan-2-yl-1,2,4-triazole;ethane
SMILESCC.CC(C)c1ncn(C(C)CC(C)(C)C)n1
InChIInChI=1S/C12H23N3.C2H6/c1-9(2)11-13-8-15(14-11)10(3)7-12(4,5)6;1-2/h8-10H,7H2,1-6H3;1-2H3
InChIKeyWPMCDZJQTLBZQK-UHFFFAOYSA-N
XLogP4.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Decan-3-yl-1-(2-fluoroethyl)-1,2,4-triazole
CID 69050322
3-(2-Fluoropropan-2-yl)-1-propan-2-yl-1,2,4-triazole
CID 134536518
3-(1-Fluoro-2-methylpropyl)-1-methyl-1,2,4-triazole
CID 166858116
5-Cyclobutyl-1-methyl-1,2,4-triazole
CID 15496058
1-Methyl-5-cyclopentyl-1H-1,2,4-triazole
CID 15496059
2-Fluoro-3,3-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
CID 112566469
2-Fluoro-3,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine
CID 112566649
2-Fluoro-3,3-dimethyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butan-1-amine
CID 112566658
2-Fluoro-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine
CID 112566963
3-(2,3-Dimethylbutan-2-yl)-1-(1-fluoroethyl)-1,2,4-triazole
CID 161067588
(NE)-N-[1-(3-ethyl-1,2,4-triazol-1-yl)-3,3-dimethylbutan-2-ylidene]hydroxylamine
CID 20518287
3,4-Di(propan-2-yl)-1,2,4-triazole
CID 20577139

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpentan-2-yl)-3-propan-2-yl-1,2,4-triazole;ethane?
The IUPAC name of 1-(4,4-dimethylpentan-2-yl)-3-propan-2-yl-1,2,4-triazole;ethane (CID 163239130) is 1-(4,4-dimethylpentan-2-yl)-3-propan-2-yl-1,2,4-triazole;ethane.
What is the SMILES notation for 1-(4,4-dimethylpentan-2-yl)-3-propan-2-yl-1,2,4-triazole;ethane?
The canonical SMILES for 1-(4,4-dimethylpentan-2-yl)-3-propan-2-yl-1,2,4-triazole;ethane is CC.CC(C)c1ncn(C(C)CC(C)(C)C)n1.
What is the InChIKey of 1-(4,4-dimethylpentan-2-yl)-3-propan-2-yl-1,2,4-triazole;ethane?
The InChIKey is WPMCDZJQTLBZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3.C2H6/c1-9(2)11-13-8-15(14-11)10(3)7-12(4,5)6;1-2/h8-10H,7H2,1-6H3;1-2H3.
What are the key properties of 1-(4,4-dimethylpentan-2-yl)-3-propan-2-yl-1,2,4-triazole;ethane?
1-(4,4-dimethylpentan-2-yl)-3-propan-2-yl-1,2,4-triazole;ethane has a molecular weight of 239.41 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpentan-2-yl)-3-propan-2-yl-1,2,4-triazole;ethane is sourced from PubChem (CID 163239130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).